The title compound, [C₄H₈N₂H₄]₂P₄O₁₂·4H₂O, crystallizes in the triclinic space group P1 with a = 7.733(3), b = 10.511(2), c = 7.715(2)Å, α= 98.17(2), β= 109.89(2), γ = 82.79(2)°, V = 581.7(3)ų, Z = 1 and D_x = 1.611 g cm^-3. The atomic arrangement can be described as thick layers containing P₄O₁₂ rings and water molecules spreading around the z = (2n + 1)/2 planes; between them are anchored piperazinium dications, giving rise to a three-dimensional network.

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In the cation of the title compound, [Cd((CH₃)₂NCSNHPh)₄](ClO₄)₂ the four ligand molecules are coordinated to the Cd atom through the S atom in a slightly distorted tetrahedral geometry, with Cd-S distances between 2.532(2) and 2.552(2)Å. The crystal structure forms a three-dimensional framework, which delimits c-axis tunnels. The title compound belongs to the monoclinic space group P2₁/n with a = 11.082(3), b = 35.856(8), c = 12.135(3)Å, β = 106.04(2)°, V = 4634(2)ų, Z = 4. Refinement gave R = 0.0496, wR (F²) = 0.1515 for 5620 unique observed reflections (I > 2 σ(I)).

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C₂₈H₃₂O₅ is monoclinic, P₂₁. The unit-cell dimensions at 293 K are a = 10.1694(8), b = 7.4489(6), c = 15.5492(12)Å, β = 91.772(2)°, V = 1177.30(16)ų, D_x = 1.265 g/cm³ and Z = 2. The R value is R = 0.040 for 4108 reflections. The A, B, C and D rings occur in envelope, distorted chair, distorted chair, and distorted envelope conformations. The molecules in the crystal are packed at the normal van der Waals distances.

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C₂₃H₃₀O₄ is orthorhombic, P2₁2₁2₁. The unit-cell dimensions at 293 K are a = 6.0490(3), b = 12.7788(7), c = 26.8859(15)Å, V = 2078.25(19)ų, D_x = 1.184 g/cm³, and Z = 4. The R value is R = 0.050 for 3663 reflections. The A, B, C and D rings occur in distorted half chair, distorted chair, distorted chair, and distorted envelope conformations. The molecules in the crystal are packed at the normal van der Waals distances.

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Vigabatrin, C₆H₁₁NO₂, is an antiepileptic agent. The crystal belongs to space group Fdd2 with cell dimensions of a = 16.471(2), b = 22.717(3) and c = 7.2027(7)Å. The final R value is 0.036. There is an intramolecular cation-π interaction between vinyl and ammonium groups.

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Colorless single crystals of a dinuclear Ir complex, [Ir₂(Cp^*)₂(μ-Cl)₃]BF₄ (Cp^* = η⁵-C₅Me₅), were obtained with a reaction of [Ir(Cp^*)(Me₂CO)₃]²⁺ and triptycene under Ar. The crystal structure was determined using CCD single crystal XRD data. The two Ir atoms are μ₂-bridged by three chloride atoms to provide a dinuclear structure with a unique trigonal-bipyramidal Ir₂Cl₃ core.

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The compound 3,5-dicyano-2,6-dimethyl-4-(3-chloro phenyl)-1,4-dihydropyridine, crystallizes in monoclinic space group P2₁/c with cell parameters of a = 13.173(2)Å, b = 8.0298(18)Å, c = 13.8547(17)Å, β = 112.376(13)° and Z = 4. The packing of the molecules show layered arrangement when viewed along b. An intermolecular hydrogen bond is observed in the structure.

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The crystal structures of a series of precursor dialcohols (I - III) with a dibenzo-subunit were investigated. In I and III, the pendant alcohol groups show anti orientations, which are opposite to that in II. It is of interest to see whether upon extending the molecule from -O(CH₂)₁O- (I) to -O(CH₂)₃O- (III) the intermolecular H-bonding effect on the molecular conformation becomes more important

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A new, noncentrosymmetric, potassium bismuth phosphate K₆Bi₂(P₂O₇)₃ has been synthesized by a solid state reaction, and structurally characterized by single-crystal X-ray diffraction methods. This compound crystallizes in the triclinic space group P1 with a = 6.985(2)Å, b = 9.045(2)Å, c = 10.256(4)Å, α = 111.87(2)°, β = 104.25(3)°, γ = 102.00(3)° and Z = 1. The structure can be described as infinite anionic layers parallel to the (010) plane connected via P-O-Bi bridges to form a three-dimensional framework enclosing interconnecting tunnels where K⁺ cations reside.

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N-(Phenyl)-3,5-dicarbethoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine has been synthesized and characterized by the X-ray diffraction method. The compound crystallizes in triclinic space group P1. with cell parameters a = 9.5930(9)Å, b = 10.0270(9)Å, c = 13.8990(7)Å, α = 91:779(5)°, β = 102.621(6)°, γ = 114.711(2)°, Z = 2. The structure adopts a flat boat conformation.

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N-p-tolyl-2-acetylamino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide (2) has been synthesized and characterized by X-ray diffraction method. The compound 2 crystallizes in monoclinic space group P2₁/c with cell parameters a = 12.651(8)Å, b = 12.429(2)Å, c = 21.752(3)Å, β = 99.138(6)°and Z = 8. The structure exhibits both intra and intermolecular hydrogen bonds.

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The synthesis and X-ray structure of the novel tetranuclear copper(II) cluster compound [Cu₄OCl₆(BBIm)₄] are reported. The four copper(II) atoms are located at the four vertexes of a tetrahedral skeletal structure, and an oxygen atom as an interstitial atom occupies the center position of the same tetrahedron; each edge of the Cu-Cu tetrahedron is bridged by one μ₂-chlorine anion. The copper atom possesses a slightly distorted trigonal bipyramidal geometry with three μ₂-Cl in an equatorial position and the interstitial O atom and one N atom from the 3-benzyl-benzimidazole ligand occupying axial positions. The Cu-Cu distances are in the range of 3.0986 - 3.1162Å.

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Fragments of elastin sequences of mammalian elastic protein elastin, like Ala-Pro, was synthesized and characterized by X-ray crystallography. The sequence (C₂₀H₂₈N₂O₅) crystallizes in the orthorhombic space group P2₁2₁2₁ with the parameters a = 9.4240(9)Å, b = 11.1850(5)Å, c = 20.0800(19)Å, V = 2116.6(3)ų, Z = 4. The final residual factor is 0.0612.

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anti-1,4,5,8-Tetrapropyl-1,4:5,8-diepoxyanthracene has been synthesized and structurally characterized by X-ray crystallography. This compound crystallizes in monoclinic space group P2₁/c with cell parameters a = 10.166(1)Å, b = 10.9186(8)Å, c = 10.640(1)Å, β = 112.464(4)°, and Z = 2. The crystal structure was solved by direct methods and refined by full-matrix least squares to a final R value of 0.054 for 2385 reflections (I > 2.00 σ(I)).

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The title compound, C₉H₁₅N₅O, is an antialopecia agent. The crystal belongs to space group P2₁ with cell dimensions a = 9.3799(5) , b = 8.3319(4), c = 12.9984(7)Å and β = 90.191(3)°. The final R value is 0.092. There are two crystallographically independent molecules in an asymmetric unit. They adopt significantly different conformations. The hybridization states of the nitrogen atoms in piperidine rings are markedly different in these molecules.

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The crystal structure of zwitterionic surfactant 3-(N,N-dimethylmyristylammonio) propane sulfonate (C₁₄N3S) was determined by single-crystal X-ray diffractometry. C₁₄N3S crystallized in the triclinic system, space group P1, with a = 5.6939(7), b = 8.3972(9), c = 24.663(3)Å, α = 84.649(1)°, β = 88.071(1)°, γ = 83.700(7)°, V = 1166.6(2)ų, Z = 2. An inter-molecular ionic association was observed in the crystal. The shortest distance between the methyl protons of the dimethylammonium group and the oxygens of the sulfonate group is 2.26(5)Å.

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1-[4-(2,2-Diphenylacetyl)piperazin-1-yl]-3-buten-2-ol (1) crystallizes in the monoclinic space group P2₁/a with a = 18.057(1), b = 6.036(2), c = 19.309(1)Å, β = 115.630(4)°, V = 1897.3(5)ų, Z = 4. The carbonyl group and the nitrogen of piperazine constitutes an almost planar amide moiety due to being conjugated with the carbonyl group. An intermolecular hydrogen interaction of the hydroxyl group to another nitrogen of piperazine (bond distance: 2.86(3)Å) is present.

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An X-ray analysis of the title pigment was undertaken to understand the structure-stability relationships. The molecule takes a non-planar structure, because of the 2-(inden-2-yl)quinoline and isoindoline fragments being twisted at the C8-N21 bond. The dihedral angles between three planar moieties are 4.2(3) and 64.4(3)°. In the crystal structure, the flat 2-(inden-2-yl)quinoline fragments are stacked opposed to each other. The isoindoline rings sandwich the solvent molecules. The solvent molecule sits on a crystallographic center of symmetry, and is disordered in the solvent channels along the c-axis.

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Tris(5-N-ethylanilinesulfonamide-8-quinolato)aluminum(III), Al(Saq)₃, was crystallized in P2₁/c with a = 17.952(3)Å, b = 17.716(3)Å, c = 17.080(3)Å, β = 99.895(4)°, V = 5351.5(16)ų, Z = 4. The tris-chelate of Al(Saq)₃ has a symmetry of C₁ and a geometry of meridional form. Three oxygen and nitrogen atoms occupy a meridional-type position in octahedral coordinates around Al.

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Adenosinium picrate crystallizes in the orthorhombic space group P2₁2₁2₁ with a = 8.779(2), b = 33.015(2), c = 6.726(3)Å, V = 1949.5(10)ų, Z = 4. A hydrogen atom of the hydroxyl group of picric acid was migrated to the adenine skeleton to form adenosinium picrate. Intermolecular hydrogen interactions were found in the crystal.

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The title compound, C₁₄H₁₆N₃O₃Br, is a derivative of gabazine that is a potent inhibitor of GABA_A receptor. The crystal belongs to space group P2₁/n with the cell dimensions a = 7.6258(4), b = 19.309(2), c = 10.6700(7)Å and β = 108.283(5)°. The final R value is 0.044. The phenyl ring is inclined to the pyridazine ring by 10.0(2)°. The intramolecular hydrogen bond restricts the conformation of the carboxypropyl group.

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The title compound, C₁₂H₂₄N₂O₄, is a skeletal muscle relaxant. The crystal belongs to space group P1 with the cell dimensions a = 5.334(3), b = 10.831(5), c = 13.114(5)Å, α = 92.66(4), β = 96.03(4) and γ = 92.70(4)°. The final R value is 0.069. The molecule takes a fully extended conformation. There is an intramolecular C-H…O hydrogen bond that is important to determine the conformation.

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The title compound was synthesised by the Hantzsch method and the structure was characterized by an X-ray diffraction method. It crystallizes in the monoclinic space group P2₁/a with cell parameters a = 14.2499(14)Å, b = 8.191(2)Å, c = 14.5527(16)Å, β = 107.059(8)°, Z = 4; the final residual factor is R₁ = 0.0473. The structure has both intra and intermolecular hydrogen bonds.

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The title compound was synthesised by the Hantzsch method and the structure was characterized by an X-ray diffraction method. It crystallizes in the monoclinic space group P2₁/c with cell parameters a = 8.7882(11)Å, b = 26.0640(15)Å, c = 10.2239(10)Å, β = 103.738(8)°, Z = 4; the final residual factor is 0.0508. The structure has intermolecular hydrogen bonds.

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The reaction between Ru(dppt)Cl3 (dppt = 3-(1,10-phenanthroline-2-yl)-5,6-diphenyl-as-triazine), 2,2′-bipyridine (bpy), LiCl and triethylamine in ethanol-H₂O resulted in a ruthenium(II) complex, [Ru(dppt)(bpy)Cl](ClO₄)·1.5C₇H₈. Crystallographic studies show that the Ru(II) ion is octahedrally coordinated to one dppt, one bpy and a Cl atom in a trans-axial position at a distance of 2.3996(5)Å.

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The crystal structure of N-benzoyl-N′,N″-bis(pyrrolidinyl)phosphoric triamide has been determined. The P.N bond lengths are significantly shorter than the P.N single bond, and the nitrogen atoms are relatively planar. The molecule is obtained in the form of a dimmeric aggregate via two (symmetry independent) hydrogen bonds, which constitutes an asymmetric unit and two crystallographically independent molecules that are present based on the conformational forms of pyrrolidinyl groups.

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The fragments of elastin sequences of mammalian elastic protein elastins like Val-Pro were synthesized and characterized by X-ray crystallography. The sequence (C₂₂H₃₂N₂O₅) crystallizes in the orthorhombic space group P22₁2₁ with the parameters a = 6.2300(5)Å, b = 11.3220(17)Å, c = 32.329(5)Å, V = 2280.4(5)ų, Z = 4. The final R factor is 0.694. The structure has both intra and intermolecular hydrogen bonds.

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Crystals of methyl[4-(2-iminophenolate)-pentan-2-onato]gallium are monoclinic, space group C2/c with a = 18.329(4)Å, b = 9.5721(19)Å, c = 16.220(3)Å, β = 123.28(3)°, V = 2379.0(8)ų, Z = 4. The structure was solved by direct methods (Sheldrick 1994) and refined to a final R value of 0.0604 for 1882 reflections (I > 2 σ(I)). The gallium atom was bonded by two oxygen atoms and coordinated by an imine nitrogen atom, forming one six-member and one five-member ring. The stable dimer was formed by the coordination of a bridging oxygen atom of phenolate to another gallium atom.

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The title compound crystallises in monoclinic class under the space group P2₁ = n with a = 9.8410(4)Å, b = 7.3750Å, β = 91.153(3)°. The crystal consists of one a dimensional chain of anions (CdCl₃) and a cations (N(C₂H₅)₄).

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The structure of the OH form of a 2-hydroxyphenylimidazole was successfully observed by an X-ray crystallographic analysis of 2-(2-hydroxyphenyl)-4,5-diphenylimidazole due to the intermolecular hydrogen bonding. Two crystallographically different kinds of molecules were found in the unit cell. Each contains an intramolecular N…H-O hydrogen bond between the imidazole and hydroxyl groups [N…O: 2.528(3)Å].

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The title compound was prepared by means of Meerwein arylation of naphthalene-1,4-dione (1,4-naphthoquinone). From crystallographic studies, two aryl rings of the title compound were found to exist in a bis-pseudoorthogonal orientation to the quinone ring both in solution and the gas phase (previouly reported by us), indicating its potential utility as a hinge spacer for constructing macrocyclic host compounds.

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The title complex [Ni(phen)₂(H₂O)Cl]Cl·H₂O·CH₃CN (phen = 1,10-phenanthroline) has been synthesized in solid phase reaction and characterized by X-ray diffraction analysis. The Ni(II) center is six-coordinated in a distorted octahedral geometry. The complexes form a dimeric structure through the two O-H…Cl hydrogen bonds, and neighboring π-π interactions link the dimer segments into a quasi-two-dimensional structure.

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In the title compound, the Co^III ion has a slightly distorted square bipyramidal environment, coordinated by one oxalate ion and two 1,10-phenanthroline ligands. Four atoms O1^a, N1, N2 and N1^a are in a square planar arrangement and two atoms O1 and N2^a are axial [average Co-N distance = 1.942(3)Å and Co-O distance = 1.899(2)Å]. The two dimensional structure is formed by parallel layers to (100) with a = 1/4 and a = 3/4 which delimits c axis tunnels. The title compound belongs to the orthorhombic space group Ibca, with a = 15.492(3)Å, b = 17.938(5)Å, c = 19.635Å, V = 5457(2)ų and Z = 8. Refinement gave R = 0.049 and wR(F²) = 0.1447 for 2584 unique observed reflections (I > 2 σ(I))

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H₂Co₂P₄O₁₄ crystals were synthesized by a hydrothermal technique. They crystallized in a monoclinic system with cell parameters a = 9.1609(7)Å, b = 12.6764(8)Å, c = 9.6868(10)Å and β = 106.771(7)°. An open framework structure having tunnel-type cavities is observed.

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The title compound, C₂₁H₃₀N₂O₂·2(NO₃), consists of a 17-membered diaza-crown ether ligand with two O and two N atoms, and two nitrate anions. It belongs to space group P2₁/a with cell parameters a = 14.0800(12), b = 10.3752(11), c = 15.7118(10)Å and β = 94.058(10)°. The crystal structure is stabilized by intermolecular N-H…O hydrogen bonds between the nitrate O atoms and the N atoms of the macrocycle. The relative macrocyclic inner-hole size is estimated to be 2.07 Å.

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The title Cu(II) complex, [Cu(phen)₂Cl]BF₄ (phen = 1,10-phenanthroline), was characterized crystallographically, which shows the most near regular trigonal bipyramidal geometry in the five-coordinate [Cu(phen)₂Cl]⁺ series.

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The title compound β-chloro-L-alanine (1), was crystallized as zwitterion C₃H₆O₂Cl, following the cleavage of dipeptide H-Met-His-OH byAuCl₄^- in hydrochloric acid.

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(1R,5S)-1,8,8-Trimethyl-3-azabicylo[3.2.1]octane-2,4-dione [D-(+)-camphoric imide] has been synthesized and characterized by IR, EA, ES-MS, ¹H NMR, ¹³C NMR and X-ray diffraction techniques. The four independent molecules form a two-dimensional network by means of eight-membered N-H…O (C₂O₂N₂H₂) hydrogen-bond rings between their imide groups, and weak C-H…O hydrogen bonding interactions involving the imide oxygen atoms.

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The crystal structure of (R)-2-phenoxypropionic acid-(S)-alanine has been determined. In the crystal packing, the hydrophobic and hydrophilic layers are well separated along the b-axis. The shallow pocket on the hydrophobic layer accommodates the methyl group of (S)-alanine. The amino and carboxy groups of (S)-alanine are intermolecular hydrogen bonding to the carboxy groups of phenoxypropionic acid.

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The title compound, C₁₄H₂₂BrN₃O₂, is an antiemetic agent. The crystal belongs to space group P1 with the cell dimensions a = 7.5711(6), b = 8.7500(9), c = 13.601(2)Å, α = 93.214(6), β = 99.940(4) and γ = 115.448(3)°. The final R value is 0.054. The molecule does not take a fully extended conformation owing to a weak but measurable intramolecular hydrogen bond.

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Crystals of silole (silole = silacyclopentadiene) analogue, 2-biphenyl-2-yl-1,1,3,4-tetraphenyl-1H-silole, were grown from a dichloromethane/hexane solution and the crystal structure was determined. The crystal belongs to the monoclinic system with space group of P2₁/c. There is an intramolecular π-π interaction in an asymmetric unit, and the shortest distance between one of the phenyl rings in the biphenyl and the phenyl ring at the 3-position of silole is about 3.643 Å. This silole can be used as a potential building block for generating linear polymers containing the silole moiety owing to the labile nature of the proton attached at the 2-position.

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The title compound, C₂₂H₂₉NO₂·HCl·H₂O, is an emetic alkaloid. The crystal belongs to space group Pbca with the cell dimensions a = 10.3510(3), b = 16.1874(4) and c = 25.6545(9)Å. The final R value is 0.036. The nitrogen atom in the piperidine ring is involved in a bifurcated hydrogen bond with both of the hydroxyl groups.

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The copper(II) complex of the tridentate ligand 4-chloro-3-methyl-6(3′-N,N-dimethylamino-1′-iminomethyl)phenol crystallizes in an orthorhombic space group, Pbca with cell parameters a = 9.1388(8), b = 12.386(2), c = 29.871(3)Å, V = 3381.1(6)ų, Z = 8, D_cal = 1.479 Mg/m³ and T = 293 K. The structure was refined to the final R = 0.0416 using 2492 observed reflections. The copper atom is penta coordinated with the acetate group coordinating asymmetrically. The local CuN₂OO₂′ chromophore has a distorted trigonal-bipyramidal stereochemistry and the molecule involves significantly different Cu-ligand bond lengths. The six-membered chelate ring containing the N12 atom assumes chair conformation and C-H…π and C-H…O types of intermolecular interactions play a role in stabilizing the crystal packing in addition to van der Waals forces.

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The title compound C₁₉H₁₂N₄ was synthesised and the structure was investigated by X-ray crystallography. It crystallizes in the monoclinic space group P2₁/c with cell parameters a = 8.697(9)Å, b = 13.045(10)Å, c = 13.271(4)Å, β = 97.38(4)° and Z = 4. The final residual factor is 0.0628.

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The title compound, C₁₂H₁₅NOS, consists of a thioamid and an α-substituted phenyl group. It crystallizes in the monoclinic space group P2₁/c. The unit-cell parameters at 293 K are a = 6.553(5), b = 23.362(5), c = 8.201(5)Å, β = 112.532(5)°, V = 1159.7(12)ų, D_x = 1.268 g/cm³, Z = 4. The morpholine group takes a chair conformation.

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C₂₅H₂₈O₈ is monoclinic, P2₁. The unit-cell dimensions at 293 K are a = 8.054(1), b = 9.438(2), c = 15.701(1)Å, β = 98.875 (2)°, V = 1179.1(2)ų, D_x = 1.286 g/cm³, and Z = 2. The R value is R = 0.046 for 4152 reflections. There is an intramolecular hydrogen bond with an O2…O1 distance of 2.496(1)Å. The molecules in the crystal are packed at the normal van der Waals distances.

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The crystal structure of a five-coordinate copper(II) complex of N-anthracen-9-ylmethyl-N,N′,N′-tris-pyridin-2-ylmethyl-ethane-1,2-diamine (AT5N) has been determined by X-ray diffraction. In this complex, the copper atom has a distorted square-pyramidal geometry. An intermolecular aromatic-aromatic face-to-face interaction was also observed in the crystals.

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Both (2S,3S)- and (2R,3S)-N-tert-butoxycarbonyl-3-amino-1-chloro-2-hydroxy-4-phenylbutane (SS- and RS-Boc-ACHPB) are important intermediates of HIV protease inhibitors. Crystals of SS-Boc-ACHPB and RS-Boc-ACHPB are monoclinic P2₁ and orthorhombic P2₁2₁2₁, respectively. The aromatic ring in SS-Boc-ACHPB is placed to avoid repulsive interaction with the hydroxyl group involved in intermolecular hydrogen bonds. On the other hand, the aromatic ring in RS-Boc-ACHPB is situated away from the tert-butoxycarbonylamino group, which is involved in intermolecular hydrophobic interactions with the other aromatic rings. The mode of the intermolecular hydrogen-bonding network is very different for these diastereomers.

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The title compound, C₁₄H₁₀N₄O₅·CH₄O, is a direct-acting skeletal relaxant. The crystal, obtained as a methanol solvate, belongs to space group P1 with the cell dimensions a=7.92(3), b=9.93(4) and c=10.57(3)Å, α=87.7(2), β=85.2(2) and γ=72.2(2)°. The final R value is 0.066. The molecule takes a planar and fully extended structure.

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The title compound, [Cu(C₂H₈N₂)₂][{HB(C₃H₃N₂)₃}Fe(CN)₃]₂, crystallizes in the monoclinic space group P2₁/c with a = 34.924(2)Å, b = 7.923(2)Å, c = 13.546(2)Å, β = 96.201(3)°, V = 3726.3(11)ų, Z = 4. The structure was refined to a final R value of 0.0622 for 4365 reflections (I > 2σ(I)). The copper atom is in a distorted octahedral environment: two cyano nitrogen atoms in trans positions and four nitrogen atoms from the ethylenediamine molecules. The intramolecular Fe(1)-Cu(1), Fe(2)-Cu(1) and Fe(1)-Fe(2) distances are 5.199, 5.211 and 10.410 Å, respectively.

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